N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzoic acid

C42H41N9O3S2 — CID 160908906

IUPACN-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(-c3nsnc3C(C)C)c2)nc1.Cc1ccc(-c2cc(C(=O)O)cc(-c3nsnc3C(C)C)c2)nc1
InChIInChI=1S/C24H24N6OS.C18H17N3O2S/c1-14(2)22-23(30-32-29-22)18-7-17(21-6-5-15(3)10-27-21)8-19(9-18)24(31)28-13-20-12-25-16(4)11-26-20;1-10(2)16-17(21-24-20-16)13-6-12(7-14(8-13)18(22)23)15-5-4-11(3)9-19-15/h5-12,14H,13H2,1-4H3,(H,28,31);4-10H,1-3H3,(H,22,23)
InChIKeySQMZLWKSLGYFJE-UHFFFAOYSA-N
MW783.98 g/mol
LogP9.12
Rot. Bonds10

About N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzoic acid

N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzoic acid (PubChem CID 160908906) has the molecular formula C42H41N9O3S2 and a molecular weight of 783.98 g/mol. Its IUPAC name is N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzoic acid.

Molecular Properties

Compound NameN-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzoic acid
PubChem CID160908906
Molecular FormulaC42H41N9O3S2
Molecular Weight783.98 g/mol
Exact Mass783.28
IUPAC NameN-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(-c3nsnc3C(C)C)c2)nc1.Cc1ccc(-c2cc(C(=O)O)cc(-c3nsnc3C(C)C)c2)nc1
InChIInChI=1S/C24H24N6OS.C18H17N3O2S/c1-14(2)22-23(30-32-29-22)18-7-17(21-6-5-15(3)10-27-21)8-19(9-18)24(31)28-13-20-12-25-16(4)11-26-20;1-10(2)16-17(21-24-20-16)13-6-12(7-14(8-13)18(22)23)15-5-4-11(3)9-19-15/h5-12,14H,13H2,1-4H3,(H,28,31);4-10H,1-3H3,(H,22,23)
InChIKeySQMZLWKSLGYFJE-UHFFFAOYSA-N
XLogP9.12
TPSA169.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.98
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-hydroxypropyl)-3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzamide
CID 77226676
3-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-(5-methyl-2-pyridinyl)benzamide
CID 66649764
3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-pyridin-4-ylbenzamide
CID 45136907
3-methyl-N-[(5-methylpyrazin-2-yl)methyl]benzamide
CID 23530641
3,5-dibromo-N-[(5-methylpyrazin-2-yl)methyl]benzamide
CID 114023576
3-(2-hydroxyphenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 143959971
3-(cyclobutylmethoxy)-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]benzoic acid
CID 74236207
3-(2-cyanophenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 45136905
N-(1-hydroxypropan-2-yl)-3-(5-methyl-2-pyridinyl)-5-(4-propan-2-ylthiadiazol-5-yl)benzamide
CID 75214758
3-bromo-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide;3-bromo-5-methylsulfonylbenzoic acid;methyl 3-bromo-5-methylsulfonylbenzoate;3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide
CID 157256433
5,6-dichloro-N-[(5-methylpyrazin-2-yl)methyl]pyridine-3-carboxamide
CID 62847930
3-[5-(2-methylpropyl)pyrazol-1-yl]-N-[(6-methylpyridazin-3-yl)methyl]-5-(5-methyl-2-pyridinyl)benzamide
CID 42628829

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzoic acid?
The IUPAC name of N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzoic acid (CID 160908906) is N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzoic acid.
What is the SMILES notation for N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzoic acid?
The canonical SMILES for N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzoic acid is Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(-c3nsnc3C(C)C)c2)nc1.Cc1ccc(-c2cc(C(=O)O)cc(-c3nsnc3C(C)C)c2)nc1.
What is the InChIKey of N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzoic acid?
The InChIKey is SQMZLWKSLGYFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6OS.C18H17N3O2S/c1-14(2)22-23(30-32-29-22)18-7-17(21-6-5-15(3)10-27-21)8-19(9-18)24(31)28-13-20-12-25-16(4)11-26-20;1-10(2)16-17(21-24-20-16)13-6-12(7-14(8-13)18(22)23)15-5-4-11(3)9-19-15/h5-12,14H,13H2,1-4H3,(H,28,31);4-10H,1-3H3,(H,22,23).
What are the key properties of N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzoic acid?
N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzoic acid has a molecular weight of 783.98 g/mol, XLogP of 9.12, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(4-propan-2-yl-1,2,5-thiadiazol-3-yl)benzoic acid is sourced from PubChem (CID 160908906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).